Information card for entry 4114163

Structure parameters

• Formula: C50 H28 Br2 Cl6 N4 Ni
• Calculated formula: C48.5 H27 Br2 Cl4.32 N4 Ni
• SMILES: [Ni]123[n]4c5=C(c6ccc(C(=c7ccc(C(=c8ccc(=C(c4c(c5C#CBr)C#CBr)c4ccccc4)n18)c1ccccc1)[n]27)c1ccccc1)n36)c1ccccc1.C(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Ambient Temperature Activation of Haloporphyrinic-Enediynes: Electronic Contributions to Bergman Cycloaromatization
• Authors of publication: Mahendra Nath; John C. Huffman; Jeffrey M. Zaleski
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 11484 - 11485
• a: 13.044 ± 0.016 Å
• b: 19.26 ± 0.02 Å
• c: 35.51 ± 0.05 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8921 ± 19 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.3019
• Residual factor for significantly intense reflections: 0.1168
• Weighted residual factors for significantly intense reflections: 0.271
• Weighted residual factors for all reflections included in the refinement: 0.3597
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No